N-{2-[(pyridin-3-yl)amino]ethyl}-2-(2,2,6,6-tetramethylpiperidin-4-yl)acetamide

• ChemBase编号: 388662
• 分子式: C18H30N4O
• 平均质量: 318.457
• 单一同位素质量: 318.2419616
• SMILES: N1C(CC(CC1(C)C)CC(=O)NCCNc1cnccc1)(C)C
• Canonical SMILES: O=C(CC1CC(C)(C)NC(C1)(C)C)NCCNc1cccnc1
• InChI: InChI=1S/C18H30N4O/c1-17(2)11-14(12-18(3,4)22-17)10-16(23)21-9-8-20-15-6-5-7-19-13-15/h5-7,13-14,20,22H,8-12H2,1-4H3,(H,21,23)
• InChIKey: GBWLQVAQWSZVFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(pyridin-3-yl)amino]ethyl}-2-(2,2,6,6-tetramethylpiperidin-4-yl)acetamide
• IUPAC传统名: N-[2-(pyridin-3-ylamino)ethyl]-2-(2,2,6,6-tetramethylpiperidin-4-yl)acetamide
• 别名: N-[2-(pyridin-3-ylamino)ethyl]-2-(2,2,6,6-tetramethylpiperidin-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.952233
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.5725818
• LogD (pH = 7.4): -1.8785245
• Log P: 0.93669707
• 摩尔折射率: 94.6092 cm^3
• 极化性: 36.51776 Å^3
• 极化表面积: 66.05 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 0.9
• LOG S: -2.29
• 极化表面积: 66.05 Å^2
• 可自由旋转的化学键: 6